A Facile Two-Step High-Throughput Screening Strategy of Advanced MOFs for Separating Argon from Air

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Metal-organic frameworks (MOFs) are crucial for pressure swing adsorption (PSA) based argon separation.
• The rapid growth in MOF numbers makes experimental screening impractical.
• Efficient identification of high-performance MOFs is needed for argon purification.

Purpose of the Study:

• To develop a high-throughput screening strategy for identifying MOFs for argon separation.
• To leverage structure-property relationships and computational simulations for rapid material discovery.
• To reduce experimental and computational resources in MOF screening.

Main Methods:

• Utilized a two-step screening strategy combining structure-property relationships.
• Employed Grand Canonical Monte Carlo (GCMC) simulations for adsorption performance assessment.
• Screened a large database of experimental MOFs (CoRE MOF database).

Main Results:

• Pre-screened 12,020 MOFs down to 7,328, then selected 4,083 promising candidates.
• GCMC simulations identified MOFs with superior adsorption performance compared to traditional molecular sieves.
• Analyzed structural characteristics, metal atoms, and effects of operational conditions on adsorption.

Conclusions:

• The developed high-throughput screening method efficiently identifies high-performance MOFs for argon separation.
• This approach offers a new direction for synthesizing next-generation MOFs.
• Contributes to energy conservation and reduced consumption in high-purity argon production.